[(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C34H36N2O11 — CID 59653443

About [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 59653443) has the molecular formula C34H36N2O11 and a molecular weight of 648.67 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 59653443
• Molecular Formula: C34H36N2O11
• Molecular Weight: 648.67 g/mol
• Exact Mass: 648.23
• IUPAC Name: [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C34H36N2O11/c1-20(2)31(38)46-28-21(3)45-33(40)25(19-43-32(39)24(28)17-22-11-7-5-8-12-22)36-30(37)27-29(26(42-4)15-16-35-27)47-34(41)44-18-23-13-9-6-10-14-23/h5-16,20-21,24-25,28H,17-19H2,1-4H3,(H,36,37)/t21-,24+,25-,28-/m0/s1
• InChIKey: YBAOFDNCOKVBDW-VHOQWXFLSA-N
• XLogP: 3.82
• TPSA: 165.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.67
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The IUPAC name of [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 59653443) is [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

What is the SMILES notation for [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)OCc1ccccc1.

What is the InChIKey of [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is YBAOFDNCOKVBDW-VHOQWXFLSA-N. The full InChI is InChI=1S/C34H36N2O11/c1-20(2)31(38)46-28-21(3)45-33(40)25(19-43-32(39)24(28)17-22-11-7-5-8-12-22)36-30(37)27-29(26(42-4)15-16-35-27)47-34(41)44-18-23-13-9-6-10-14-23/h5-16,20-21,24-25,28H,17-19H2,1-4H3,(H,36,37)/t21-,24+,25-,28-/m0/s1.

What are the key properties of [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

[(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 648.67 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 59653443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).